N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide

C21H16F2N2O3S2 — CID 58229321

IUPACN-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)s3)c(F)c2)c2cc(F)ccc2n1
InChIInChI=1S/C21H16F2N2O3S2/c1-12-9-20(16-10-14(22)4-6-18(16)24-12)28-15-5-7-19(17(23)11-15)25-30(26,27)21-8-3-13(2)29-21/h3-11,25H,1-2H3
InChIKeyNTGQBCHRINBIPB-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.78
Rot. Bonds5

About N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide

N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide (PubChem CID 58229321) has the molecular formula C21H16F2N2O3S2 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide
PubChem CID58229321
Molecular FormulaC21H16F2N2O3S2
Molecular Weight446.50 g/mol
Exact Mass446.06
IUPAC NameN-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)s3)c(F)c2)c2cc(F)ccc2n1
InChIInChI=1S/C21H16F2N2O3S2/c1-12-9-20(16-10-14(22)4-6-18(16)24-12)28-15-5-7-19(17(23)11-15)25-30(26,27)21-8-3-13(2)29-21/h3-11,25H,1-2H3
InChIKeyNTGQBCHRINBIPB-UHFFFAOYSA-N
XLogP5.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide (CID 58229321) is N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide is Cc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)s3)c(F)c2)c2cc(F)ccc2n1.
What is the InChIKey of N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide?
The InChIKey is NTGQBCHRINBIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S2/c1-12-9-20(16-10-14(22)4-6-18(16)24-12)28-15-5-7-19(17(23)11-15)25-30(26,27)21-8-3-13(2)29-21/h3-11,25H,1-2H3.
What are the key properties of N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide?
N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 446.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 58229321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).